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本文将价键理论的图解式语言(即共振论)成功地定量用于一系列所谓与轨道相关的激发态性质上,如紫外谱的p带及β带,极谱氧化及还原半波电位等.以分子基态和激发态的Kekule式作为相应波函数的基,证明In(激发结构计数/基态结构计数)与上述性质有线性关系.实际计算结果,对多环芳烃与实验的相关皆为良 (|γ|>0.95).而对共轭同系烯、炔系及并苯系,近150个系列的计算为优达85％以上 (|γ|≥0.99),其余皆为良(|γ|>0.95).
In this paper, the graphic language of valence bond theory (ie, resonance theory) has been successfully used to quantify a series of so-called orbital-related excited state properties such as p-band and β-band in UV spectrum, polarographic oxidation and half- .According to the Kekule formula of ground state and excited state as the basis of the corresponding wave function, it is proved that there is a linear relationship between In (excitation structure count / ground state structure count) and the above properties. The actual calculation results show that the correlation between PAH and experiment is good (| γ |> 0.95) .For nearly 150 series of conjugate isomeric alkene, acetylenic and acene series, the calculation is over 85% (| γ | ≥0.99) > 0.95).